BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Taurine

Graphical representations:

Taurine image

View large 3D structure

Molecular Formula: C2 H7 N O3 S

Natural Isotopic Abundance Mass: 125.1468800000

Mono-Isotopic Molecular Masses:

  • C12N14: 125.014663786
  • C13N14: 127.021373462
  • C12N15: 126.011698679
  • C13N15: 128.018408355

InChI String: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

isomeric and canonical SMILES: C(CS(=O)(=O)O)N

IUPAC
2-aminoethanesulfonic acid

PubChem Substance (SID):   85164954   150971   3544
PubChem Compound (CID):   1123
KEGG: Compound ID   C00245
CAS Registry IDs:   107-35-7   91105-79-2
PDB Chemical Component   TAU
Miscellaneous Databases and IDs:   CHEBI 15891   NSC 32428   EINECS 203-483-8   CCRIS 4721   FEMA No. 3813

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773